methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate

C12H22N4O3 — CID 106873198

IUPACmethyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])CCCCC1OC
InChIInChI=1S/C12H22N4O3/c1-18-10-6-3-4-7-12(10,11(17)19-2)14-8-5-9-15-16-13/h10,14H,3-9H2,1-2H3
InChIKeyLGVXXSSYENZTCC-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.78
Rot. Bonds7

About methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate

methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate (PubChem CID 106873198) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate
PubChem CID106873198
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Namemethyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCCCN=[N+]=[N-])CCCCC1OC
InChIInChI=1S/C12H22N4O3/c1-18-10-6-3-4-7-12(10,11(17)19-2)14-8-5-9-15-16-13/h10,14H,3-9H2,1-2H3
InChIKeyLGVXXSSYENZTCC-UHFFFAOYSA-N
XLogP1.78
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate (CID 106873198) is methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate is COC(=O)C1(NCCCN=[N+]=[N-])CCCCC1OC.
What is the InChIKey of methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate?
The InChIKey is LGVXXSSYENZTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-18-10-6-3-4-7-12(10,11(17)19-2)14-8-5-9-15-16-13/h10,14H,3-9H2,1-2H3.
What are the key properties of methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate?
methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 106873198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).